Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations

Ashok K. Adya, Oleg N. Kalugin, W. Spencer Howells

Research output: Contribution to journal › Article

Abstract

The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied to study the translational diffusion of methanol protons in pure methanol (MeOH) at 223 and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) of NiCl2 in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with the present QENS results and our previously published structural results obtained by neutron diffraction isotopic substitution (NDIS) experiments, have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structures of the experimentally investigated systems. The simulated structure of the ~1.35 molal NiCl2–MeOH NAES has been compared with the structures of Ni2+ and Cl− coordination shells in ~1.4 molal NAES obtained earlier by the NDIS technique.
Original languageEnglish
Pages (from-to)1-22
Number of pages22
JournalJournal of Physics: Condensed Matter
Volume19
Issue number41
DOIs
StatePublished - Aug 2007

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Cite this

Adya, Ashok K.; Kalugin, Oleg N.; Howells, W. Spencer / Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations.

In: Journal of Physics: Condensed Matter, Vol. 19, No. 41, 08.2007, p. 1-22.

Research output: Contribution to journal › Article

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title = "Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations",
abstract = "The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied to study the translational diffusion of methanol protons in pure methanol (MeOH) at 223 and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) of NiCl2 in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with the present QENS results and our previously published structural results obtained by neutron diffraction isotopic substitution (NDIS) experiments, have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structures of the experimentally investigated systems. The simulated structure of the ~1.35 molal NiCl2–MeOH NAES has been compared with the structures of Ni2+ and Cl− coordination shells in ~1.4 molal NAES obtained earlier by the NDIS technique.",
author = "Adya, {Ashok K.} and Kalugin, {Oleg N.} and Howells, {W. Spencer}",
year = "2007",
month = "8",
doi = "10.1088/0953-8984/19/41/415120",
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journal = "Journal of Physics: Condensed Matter",
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Adya, AK, Kalugin, ON & Howells, WS 2007, 'Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations' Journal of Physics: Condensed Matter, vol 19, no. 41, pp. 1-22. DOI: 10.1088/0953-8984/19/41/415120

Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations. / Adya, Ashok K.; Kalugin, Oleg N.; Howells, W. Spencer.

In: Journal of Physics: Condensed Matter, Vol. 19, No. 41, 08.2007, p. 1-22.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations

AU - Adya,Ashok K.

AU - Kalugin,Oleg N.

AU - Howells,W. Spencer

PY - 2007/8

Y1 - 2007/8

N2 - The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied to study the translational diffusion of methanol protons in pure methanol (MeOH) at 223 and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) of NiCl2 in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with the present QENS results and our previously published structural results obtained by neutron diffraction isotopic substitution (NDIS) experiments, have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structures of the experimentally investigated systems. The simulated structure of the ~1.35 molal NiCl2–MeOH NAES has been compared with the structures of Ni2+ and Cl− coordination shells in ~1.4 molal NAES obtained earlier by the NDIS technique.

AB - The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied to study the translational diffusion of methanol protons in pure methanol (MeOH) at 223 and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) of NiCl2 in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with the present QENS results and our previously published structural results obtained by neutron diffraction isotopic substitution (NDIS) experiments, have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structures of the experimentally investigated systems. The simulated structure of the ~1.35 molal NiCl2–MeOH NAES has been compared with the structures of Ni2+ and Cl− coordination shells in ~1.4 molal NAES obtained earlier by the NDIS technique.

U2 - 10.1088/0953-8984/19/41/415120

DO - 10.1088/0953-8984/19/41/415120

M3 - Article

VL - 19

SP - 1

EP - 22

JO - Journal of Physics: Condensed Matter

T2 - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

IS - 41

ER -

Adya AK, Kalugin ON, Howells WS. Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations. Journal of Physics: Condensed Matter. 2007 Aug;19(41):1-22. Available from, DOI: 10.1088/0953-8984/19/41/415120

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